CID 44885044
PubChem CID
44885044
Structure
Molecular Formula
Status
Non-live
Molecular Weight
495.0 g/mol
Dates
- Create:2010-03-23
Chemical Structure Depiction
9-chloro-5-(4-methoxy-3-propan-2-yloxyphenyl)-2-(4-methylsulfanylphenyl)-5,10b-dihydro-1H-pyrazolo[1,5-c][1,3]benzoxazine
InChI=1S/C27H27ClN2O3S/c1-16(2)32-26-13-18(7-11-25(26)31-3)27-30-23(21-14-19(28)8-12-24(21)33-27)15-22(29-30)17-5-9-20(34-4)10-6-17/h5-14,16,23,27H,15H2,1-4H3
GDFPZIOYWAIZBT-UHFFFAOYSA-N
CC(C)OC1=C(C=CC(=C1)C2N3C(CC(=N3)C4=CC=C(C=C4)SC)C5=C(O2)C=CC(=C5)Cl)OC
C27H27ClN2O3S
Property Name
Property Value
Reference
Property Name
Molecular Weight
Property Value
495.0 g/mol
Property Name
XLogP3-AA
Property Value
6.7
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
494.1430916 g/mol
Property Name
Monoisotopic Mass
Property Value
494.1430916 g/mol
Property Name
Topological Polar Surface Area
Property Value
68.6 A^2
Property Name
Heavy Atom Count
Property Value
34
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
716
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
Property Name
Undefined Atom Stereocenter Count
Property Value
2
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes
Old substance
CONTENTS